3-butyl-4,5-diphenyl-1,3-thiazole-2-thione

C19H19NS2 — CID 3470648

IUPAC3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
SMILESCCCCn1c(-c2ccccc2)c(-c2ccccc2)sc1=S
InChIInChI=1S/C19H19NS2/c1-2-3-14-20-17(15-10-6-4-7-11-15)18(22-19(20)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyXPTDJBBLSRWHSE-UHFFFAOYSA-N
MW325.50 g/mol
LogP6.41
Rot. Bonds5

About 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione

3-butyl-4,5-diphenyl-1,3-thiazole-2-thione (PubChem CID 3470648) has the molecular formula C19H19NS2 and a molecular weight of 325.50 g/mol. Its IUPAC name is 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione.

Molecular Properties

Compound Name3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
PubChem CID3470648
Molecular FormulaC19H19NS2
Molecular Weight325.50 g/mol
Exact Mass325.10
IUPAC Name3-butyl-4,5-diphenyl-1,3-thiazole-2-thione
SMILESCCCCn1c(-c2ccccc2)c(-c2ccccc2)sc1=S
InChIInChI=1S/C19H19NS2/c1-2-3-14-20-17(15-10-6-4-7-11-15)18(22-19(20)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3
InChIKeyXPTDJBBLSRWHSE-UHFFFAOYSA-N
XLogP6.41
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.50
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione?
The IUPAC name of 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione (CID 3470648) is 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione.
What is the SMILES notation for 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione?
The canonical SMILES for 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione is CCCCn1c(-c2ccccc2)c(-c2ccccc2)sc1=S.
What is the InChIKey of 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione?
The InChIKey is XPTDJBBLSRWHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NS2/c1-2-3-14-20-17(15-10-6-4-7-11-15)18(22-19(20)21)16-12-8-5-9-13-16/h4-13H,2-3,14H2,1H3.
What are the key properties of 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione?
3-butyl-4,5-diphenyl-1,3-thiazole-2-thione has a molecular weight of 325.50 g/mol, XLogP of 6.41, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-4,5-diphenyl-1,3-thiazole-2-thione is sourced from PubChem (CID 3470648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).